#!/bin/sh
#
# This is the script for generating files for a specific Dalton test job.
#
# For the .check file ksh or bash is preferred, otherwise use sh
# (and hope it is not the old Bourne shell, which will not work)
#
if [ -x /bin/ksh ]; then
   CHECK_SHELL='#!/bin/ksh'
elif [ -x /bin/bash ]; then
   CHECK_SHELL='#!/bin/bash'
else
   CHECK_SHELL='#!/bin/sh'
fi


#######################################################################
#  TEST DESCRIPTION
#######################################################################
cat > cc2_r12_aux_ch4_sym.info <<'%EOF%'
   cc2_r12_aux_ch4_sym
   -----------
   Molecule:         Methane (CH4)
   Wave Function:    CC2-R12 / 6-311G**
   Test Purpose:     Check CC2-R12 excitation energies with symmetry
%EOF%

#######################################################################
#  MOLECULE INPUT
#######################################################################
cat > cc2_r12_aux_ch4_sym.mol <<'%EOF%'
BASIS
6-311G** 6-311++G(3df,3pd)
CH4: CC2-R12/Ansatz1 excitation energies using symmetry

    4    2 XY XZ
 1      6.    1
C      0.000000000000000   0.000000000000000   0.000000000000000       *
 1      1.    1
H      1.276731000000000   1.276731000000000   1.276731000000000       *
 2      6.    1
C      0.000000000000000   0.000000000000000   0.000000000000000       *
 2      1.    1
H      1.276731000000000   1.276731000000000   1.276731000000000       *
%EOF%

#######################################################################
#  DALTON INPUT
#######################################################################
cat > cc2_r12_aux_ch4_sym.dal <<'%EOF%'
**DALTON INPUT
.RUN WAVE FUNCTION
.DIRECT
*MOLBAS
.R12AUX
**INTEGRALS
.R12
**WAVE FUNCTIONS
.CC
*ORBITAL INPUT
.MOSTART
 H1DIAG
*SCF INPUT
.THRESHOLD
 1D-10
*CC INPUT
.PRINT
 3
.CC2
.FROIMP
  1 0 0 0 
  0 0 0 0
.THRENR
 1.0D-10
*CCEXCI
.THREXC
 1.D-8
.NCCEXCI
 4 4 4 4
*R12 INPUT
#.NO HYB
#.R12XXL
#.NO B
#.NO A'
#.NO 2
.CC2
 1A
**END OF DALTON INPUT
%EOF%

#######################################################################

 

#######################################################################

#######################################################################
#  CHECK SCRIPT
#######################################################################
echo $CHECK_SHELL >cc2_r12_aux_ch4_sym.check
cat >>cc2_r12_aux_ch4_sym.check <<'%EOF%'
log=$1

if [ `uname` = Linux ]; then
   GREP="egrep -a"
else
   GREP="egrep"
fi   

if $GREP -q "not implemented for parallel calculations" $log; then
   echo "TEST ENDED AS EXPECTED"
   exit 0
fi

#
#            Total SCF   energy:                   -40.1917720926
#            Total MP2-R12/A energy:               -40.3918078442
#            Total CC2-R12/A energy:               -40.3929123947
#
#
# +=============================================================================+
# |  sym. | Exci.  |        CC2-R12/A  Excitation energies            | ||T1||  |
# |(spin, |        +------------------------------------------------------------+
# | spat) |        |     Hartree    |       eV.      |     cm-1       |    %    |
# +=============================================================================+
# | ^1A   |    1   |     0.4898135  |      13.32850  |    107501.647  |  97.36  |
# | ^1A   |    2   |     0.4898135  |      13.32850  |    107501.647  |  97.35  |
# | ^1A   |    3   |     0.5402732  |      14.70158  |    118576.264  |  97.14  |
# | ^1A   |    4   |     0.6405451  |      17.43012  |    140583.401  |  97.43  |
# +-----------------------------------------------------------------------------+
# | ^1B2  |    1   |     0.4164885  |      11.33323  |     91408.664  |  97.04  |
# | ^1B2  |    2   |     0.4809386  |      13.08701  |    105553.832  |  97.00  |
# | ^1B2  |    3   |     0.4903105  |      13.34203  |    107610.711  |  97.17  |
# | ^1B2  |    4   |     0.6377158  |      17.35313  |    139962.448  |  97.16  |
# +-----------------------------------------------------------------------------+
# | ^1B1  |    1   |     0.4164885  |      11.33323  |     91408.664  |  97.04  |
# | ^1B1  |    2   |     0.4809386  |      13.08701  |    105553.832  |  97.00  |
# | ^1B1  |    3   |     0.4903105  |      13.34203  |    107610.711  |  97.17  |
# | ^1B1  |    4   |     0.6377158  |      17.35313  |    139962.448  |  97.16  |
# +-----------------------------------------------------------------------------+
# | ^1B3  |    1   |     0.4164885  |      11.33323  |     91408.664  |  97.04  |
# | ^1B3  |    2   |     0.4809386  |      13.08701  |    105553.832  |  97.00  |
# | ^1B3  |    3   |     0.4903105  |      13.34203  |    107610.711  |  97.17  |
# | ^1B3  |    4   |     0.6377158  |      17.35313  |    139962.448  |  97.16  |
# +=============================================================================+
#
#
CRIT1=`$GREP "Total MP2-R12/A energy:               -40.3918078442" $log | wc -l`
TEST[1]=`expr	$CRIT1`
CTRL[1]=2
ERROR[1]="MP2-R12/A ENERGY NOT CORRECT"
CRIT2=`$GREP "Total CC2-R12/A energy:               -40.3929123947" $log | wc -l`
TEST[2]=`expr	$CRIT1`
CTRL[2]=2
ERROR[2]="MP2-R12/A ENERGY NOT CORRECT"
CRIT3=`$GREP "\| \^1A   \|    1   \|     ( |0)\.4898...  \|      13\.3285.  \|    107501\....  \|  97\.3.  \|" $log | wc -l`
TEST[3]=`expr   $CRIT3`
CTRL[3]=1
ERROR[3]="CC2-R12/A 1A1 EXCITATION ENERGY NOT CORRECT"
CRIT4=`$GREP "\| \^1A   \|    2   \|     ( |0)\.4898...  \|      13\.3285.  \|    107501\....  \|  97\.3.  \|" $log | wc -l`
TEST[4]=`expr   $CRIT4`
CTRL[4]=1
ERROR[4]="CC2-R12/A 2A1 EXCITATION ENERGY NOT CORRECT"
CRIT5=`$GREP "\| \^1A   \|    3   \|     ( |0)\.5402...  \|      14\.7015.  \|    118576\....  \|  97\.1.  \|" $log | wc -l`
TEST[5]=`expr   $CRIT5`
CTRL[5]=1
ERROR[5]="CC2-R12/A 3A1 EXCITATION ENERGY NOT CORRECT"
CRIT6=`$GREP "\| \^1A   \|    4   \|     ( |0)\.6405...  \|      17\.4301.  \|    140583\....  \|  97\.4.  \|" $log | wc -l`
TEST[6]=`expr   $CRIT6`
CTRL[6]=1
ERROR[6]="CC2-R12/A 4A1 EXCITATION ENERGY NOT CORRECT"
CRIT7=`$GREP "\| \^1B2  \|    1   \|     ( |0)\.4164...  \|      11\.3332.  \|     91408\....  \|  97\.0.  \|" $log | wc -l`
TEST[7]=`expr   $CRIT7`
CTRL[7]=1
ERROR[7]="CC2-R12/A 1B2 EXCITATION ENERGY NOT CORRECT"
CRIT8=`$GREP "\| \^1B2  \|    2   \|     ( |0)\.4809...  \|      13\.0870.  \|    105553\....  \|  97\.0.  \|" $log | wc -l`
TEST[8]=`expr   $CRIT8`
CTRL[8]=1
ERROR[8]="CC2-R12/A 2B2 EXCITATION ENERGY NOT CORRECT"
CRIT9=`$GREP "\| \^1B2  \|    3   \|     ( |0)\.4903...  \|      13\.3420.  \|    107610\....  \|  97\.1.  \|" $log | wc -l`
TEST[9]=`expr   $CRIT9`
CTRL[9]=1
ERROR[9]="CC2-R12/A 3B2 EXCITATION ENERGY NOT CORRECT"
CRIT10=`$GREP "\| \^1B2  \|    4   \|     ( |0)\.6377...  \|      17\.3531.  \|    139962\....  \|  97\.1.  \|" $log | wc -l`
TEST[10]=`expr   $CRIT10`
CTRL[10]=1
ERROR[10]="CC2-R12/A 4B2 EXCITATION ENERGY NOT CORRECT"
CRIT11=`$GREP "\| \^1B1  \|    1   \|     ( |0)\.4164...  \|      11\.3332.  \|     91408\....  \|  97\.0.  \|" $log | wc -l`
TEST[11]=`expr   $CRIT11`
CTRL[11]=1
ERROR[11]="CC2-R12/A 1B1 EXCITATION ENERGY NOT CORRECT"
CRIT12=`$GREP "\| \^1B1  \|    2   \|     ( |0)\.4809...  \|      13\.0870.  \|    105553\....  \|  97\.0.  \|" $log | wc -l`
TEST[12]=`expr   $CRIT12`
CTRL[12]=1
ERROR[12]="CC2-R12/A 2B1 EXCITATION ENERGY NOT CORRECT"
CRIT13=`$GREP "\| \^1B1  \|    3   \|     ( |0)\.4903...  \|      13\.3420.  \|    107610\....  \|  97\.1.  \|" $log | wc -l`
TEST[13]=`expr   $CRIT13`
CTRL[13]=1
ERROR[13]="CC2-R12/A 3B1 EXCITATION ENERGY NOT CORRECT"
CRIT14=`$GREP "\| \^1B1  \|    4   \|     ( |0)\.6377...  \|      17\.3531.  \|    139962\....  \|  97\.1.  \|" $log | wc -l`
TEST[14]=`expr   $CRIT14`
CTRL[14]=1
ERROR[14]="CC2-R12/A 4B1 EXCITATION ENERGY NOT CORRECT"
CRIT15=`$GREP "\| \^1B3  \|    1   \|     ( |0)\.4164...  \|      11\.3332.  \|     91408\....  \|  97\.0.  \|" $log | wc -l`
TEST[15]=`expr   $CRIT15`
CTRL[15]=1
ERROR[15]="CC2-R12/A 1B3 EXCITATION ENERGY NOT CORRECT"
CRIT16=`$GREP "\| \^1B3  \|    2   \|     ( |0)\.4809...  \|      13\.0870.  \|    105553\....  \|  97\.0.  \|" $log | wc -l`
TEST[15]=`expr   $CRIT15`
CTRL[15]=1
ERROR[15]="CC2-R12/A 2B3 EXCITATION ENERGY NOT CORRECT"
CRIT16=`$GREP "\| \^1B3  \|    3   \|     ( |0)\.4903...  \|      13\.3420.  \|    107610\....  \|  97\.1.  \|" $log | wc -l`
TEST[16]=`expr   $CRIT16`
CTRL[16]=1
ERROR[16]="CC2-R12/A 3B3 EXCITATION ENERGY NOT CORRECT"
CRIT17=`$GREP "\| \^1B3  \|    4   \|     ( |0)\.6377...  \|      17\.3531.  \|    139962\....  \|  97\.1.  \|" $log | wc -l`
TEST[17]=`expr   $CRIT17`
CTRL[17]=1
ERROR[17]="CC2-R12/A 4B3 EXCITATION ENERGY NOT CORRECT"


PASSED=1
for i in 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
do 
   if [ ${TEST[i]} -ne ${CTRL[i]} ]; then
     echo "${ERROR[i]} ( test = ${TEST[i]}; control = ${CTRL[i]} ); "
     PASSED=0
   fi
done 

if [ $PASSED -eq 1 ]
then
  echo TEST ENDED PROPERLY
  exit 0
else
  echo THERE IS A PROBLEM 
  exit 1
fi

%EOF%
#######################################################################
